(3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 357327
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3OS/c1-2-24-18-20-9-13(10-21-18)11-22-8-7-16(17(23)12-22)14-3-5-15(19)6-4-14/h3-6,9-10,16-17,23H,2,7-8,11-12H2,1H3/t16-,17+/m0/s1
• InChIKey: DTIQNWGKTSCNEP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2141759
• LogD (pH = 7.4): 2.734048
• Log P: 2.9681067
• 摩尔折射率: 97.0542 cm^3
• 极化性: 36.93273 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.2
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5